(2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid

C12H22N2O4 — CID 10400288

IUPAC(2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)OCCN1CCCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)10(11(15)16)13-12(17)18-8-7-14-5-3-4-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyKZLWBSUTCGXPJY-JTQLQIEISA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds6

About (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid

(2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid (PubChem CID 10400288) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid
PubChem CID10400288
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)OCCN1CCCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)10(11(15)16)13-12(17)18-8-7-14-5-3-4-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyKZLWBSUTCGXPJY-JTQLQIEISA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid (CID 10400288) is (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid is CC(C)[C@H](NC(=O)OCCN1CCCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid?
The InChIKey is KZLWBSUTCGXPJY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)10(11(15)16)13-12(17)18-8-7-14-5-3-4-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid?
(2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-pyrrolidin-1-ylethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 10400288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).